Header list of 1n2w.pdb file
Complete list - 5 202 Bytes
HEADER DNA 24-OCT-02 1N2W TITLE SOLUTION STRUCTURE OF 8OG:G MISMATCH CONTAINING DUPLEX COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(8OG)P*GP*CP*G)-3'; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: ECO RI SEQUENCE KEYWDS 8OG, G:G MISMATCH, OXIDATIVE DAMAGE, DNA EXPDTA SOLUTION NMR AUTHOR V.THIVIYANATHAN,A.D.SOMASUNDERAM,T.K.HAZRA,S.MITRA,D.G.GORENSTEIN REVDAT 4 05-FEB-20 1N2W 1 REMARK LINK REVDAT 3 24-FEB-09 1N2W 1 VERSN REVDAT 2 25-DEC-02 1N2W 1 JRNL REVDAT 1 13-NOV-02 1N2W 0 JRNL AUTH V.THIVIYANATHAN,A.D.SOMASUNDERAM,T.K.HAZRA,S.MITRA, JRNL AUTH 2 D.G.GORENSTEIN JRNL TITL SOLUTION STRUCTURE OF A DNA DUPLEX CONTAINING JRNL TITL 2 8-HYDROXY-2'-DEOXYGUANOSINE OPPOSITE DEOXYGUANOSINE JRNL REF J.MOL.BIOL. V. 325 433 2003 JRNL REFN ISSN 0022-2836 JRNL PMID 12498794 JRNL DOI 10.1016/S0022-2836(02)01272-X REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : VNMR X, AMBER 5.0 REMARK 3 AUTHORS : VARIAN (VNMR), UCSF (AMBER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1N2W COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-OCT-02. REMARK 100 THE DEPOSITION ID IS D_1000017450. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.8 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2 MM DNA, 10 MM SODIUM PHOSPHATE REMARK 210 BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : MORASS 2.5 REMARK 210 METHOD USED : RELAXATION MATRIX REFINEMENT, REMARK 210 MOLECULAR DYNAMICS, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES REMARK 210 SUBMITTED REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 DG A 2 C5 DG A 2 N7 0.045 REMARK 500 DC A 3 O3' DC A 3 C3' -0.037 REMARK 500 DG A 4 C2 DG A 4 N2 -0.064 REMARK 500 DA A 5 P DA A 5 O5' -0.061 REMARK 500 DA A 5 O4' DA A 5 C4' -0.070 REMARK 500 DA A 5 N3 DA A 5 C4 0.048 REMARK 500 DT A 7 P DT A 7 O5' -0.080 REMARK 500 DT A 7 C2' DT A 7 C1' -0.066 REMARK 500 DT A 8 C5 DT A 8 C6 0.063 REMARK 500 DG A 10 O4' DG A 10 C4' -0.079 REMARK 500 DG A 10 C6 DG A 10 N1 -0.043 REMARK 500 DG A 10 C5 DG A 10 N7 0.053 REMARK 500 DG A 12 N1 DG A 12 C2 -0.059 REMARK 500 DG B 14 N3 DG B 14 C4 0.044 REMARK 500 DG B 14 C6 DG B 14 N1 -0.057 REMARK 500 DA B 17 C5' DA B 17 C4' 0.057 REMARK 500 DA B 17 C5 DA B 17 N7 0.048 REMARK 500 DA B 17 C6 DA B 17 N6 -0.055 REMARK 500 DA B 18 C6 DA B 18 N1 -0.060 REMARK 500 DT B 19 O4' DT B 19 C4' -0.072 REMARK 500 DT B 19 C5 DT B 19 C7 0.044 REMARK 500 DT B 20 N1 DT B 20 C2 0.061 REMARK 500 DG B 22 C6 DG B 22 N1 -0.055 REMARK 500 DG B 24 C5' DG B 24 C4' 0.049 REMARK 500 DG B 24 N1 DG B 24 C2 -0.075 REMARK 500 DG B 24 C6 DG B 24 N1 -0.066 REMARK 500 DG B 24 C5 DG B 24 N7 0.044 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 DC A 1 N1 - C2 - O2 ANGL. DEV. = 5.5 DEGREES REMARK 500 DC A 1 N3 - C2 - O2 ANGL. DEV. = -6.6 DEGREES REMARK 500 DG A 2 O4' - C4' - C3' ANGL. DEV. = 6.3 DEGREES REMARK 500 DG A 2 N1 - C2 - N3 ANGL. DEV. = 3.8 DEGREES REMARK 500 DG A 2 C4 - C5 - N7 ANGL. DEV. = -2.6 DEGREES REMARK 500 DG A 2 N1 - C6 - O6 ANGL. DEV. = -4.9 DEGREES REMARK 500 DC A 3 C3' - C2' - C1' ANGL. DEV. = -5.6 DEGREES REMARK 500 DC A 3 C4 - C5 - C6 ANGL. DEV. = 4.9 DEGREES REMARK 500 DC A 3 C5 - C6 - N1 ANGL. DEV. = -4.3 DEGREES REMARK 500 DG A 4 O4' - C4' - C3' ANGL. DEV. = 5.3 DEGREES REMARK 500 DG A 4 C1' - O4' - C4' ANGL. DEV. = -8.4 DEGREES REMARK 500 DG A 4 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES REMARK 500 DG A 4 C2 - N3 - C4 ANGL. DEV. = 3.9 DEGREES REMARK 500 DG A 4 N3 - C4 - C5 ANGL. DEV. = -3.1 DEGREES REMARK 500 DG A 4 C8 - N9 - C4 ANGL. DEV. = -3.8 DEGREES REMARK 500 DG A 4 N1 - C6 - O6 ANGL. DEV. = -4.5 DEGREES REMARK 500 DA A 5 O4' - C4' - C3' ANGL. DEV. = 7.3 DEGREES REMARK 500 DA A 5 C4 - C5 - C6 ANGL. DEV. = -3.3 DEGREES REMARK 500 DA A 5 C8 - N9 - C4 ANGL. DEV. = 2.6 DEGREES REMARK 500 DA A 5 N9 - C4 - C5 ANGL. DEV. = -2.7 DEGREES REMARK 500 DA A 6 O4' - C4' - C3' ANGL. DEV. = 8.0 DEGREES REMARK 500 DA A 6 C4 - C5 - C6 ANGL. DEV. = -5.3 DEGREES REMARK 500 DA A 6 C5 - C6 - N1 ANGL. DEV. = 3.3 DEGREES REMARK 500 DA A 6 N1 - C6 - N6 ANGL. DEV. = -5.6 DEGREES REMARK 500 DT A 7 C3' - C2' - C1' ANGL. DEV. = 7.9 DEGREES REMARK 500 DT A 7 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES REMARK 500 DT A 8 O4' - C4' - C3' ANGL. DEV. = 3.8 DEGREES REMARK 500 8OG A 9 C3' - O3' - P ANGL. DEV. = 7.3 DEGREES REMARK 500 DG A 10 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES REMARK 500 DC A 11 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES REMARK 500 DC A 11 N3 - C2 - O2 ANGL. DEV. = -6.5 DEGREES REMARK 500 DG A 12 O4' - C1' - C2' ANGL. DEV. = -4.9 DEGREES REMARK 500 DG A 12 C4 - C5 - N7 ANGL. DEV. = 2.7 DEGREES REMARK 500 DC B 13 C2 - N3 - C4 ANGL. DEV. = -3.7 DEGREES REMARK 500 DG B 14 C4 - C5 - C6 ANGL. DEV. = -4.2 DEGREES REMARK 500 DG B 14 C5 - C6 - N1 ANGL. DEV. = 5.9 DEGREES REMARK 500 DG B 14 C5 - N7 - C8 ANGL. DEV. = -3.5 DEGREES REMARK 500 DG B 14 N7 - C8 - N9 ANGL. DEV. = 3.4 DEGREES REMARK 500 DG B 14 N1 - C6 - O6 ANGL. DEV. = -6.0 DEGREES REMARK 500 DC B 15 O4' - C4' - C3' ANGL. DEV. = 4.5 DEGREES REMARK 500 DC B 15 C4' - C3' - C2' ANGL. DEV. = -4.3 DEGREES REMARK 500 DC B 15 C6 - N1 - C2 ANGL. DEV. = -3.9 DEGREES REMARK 500 DC B 15 N1 - C2 - N3 ANGL. DEV. = 8.0 DEGREES REMARK 500 DC B 15 C2 - N3 - C4 ANGL. DEV. = -6.5 DEGREES REMARK 500 DC B 15 N3 - C2 - O2 ANGL. DEV. = -9.1 DEGREES REMARK 500 DC B 15 C5 - C4 - N4 ANGL. DEV. = -6.1 DEGREES REMARK 500 DG B 16 O4' - C4' - C3' ANGL. DEV. = 4.4 DEGREES REMARK 500 DG B 16 C5 - C6 - N1 ANGL. DEV. = 4.4 DEGREES REMARK 500 DG B 16 C6 - C5 - N7 ANGL. DEV. = 4.4 DEGREES REMARK 500 DG B 16 N3 - C2 - N2 ANGL. DEV. = -5.2 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 82 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 DC A 1 0.07 SIDE CHAIN REMARK 500 DG A 4 0.09 SIDE CHAIN REMARK 500 DG A 10 0.06 SIDE CHAIN REMARK 500 DC A 11 0.13 SIDE CHAIN REMARK 500 DG A 12 0.07 SIDE CHAIN REMARK 500 DC B 15 0.09 SIDE CHAIN REMARK 500 DG B 16 0.09 SIDE CHAIN REMARK 500 DA B 18 0.08 SIDE CHAIN REMARK 500 DT B 19 0.08 SIDE CHAIN REMARK 500 DT B 20 0.11 SIDE CHAIN REMARK 500 DG B 22 0.07 SIDE CHAIN REMARK 500 DC B 23 0.09 SIDE CHAIN REMARK 500 DG B 24 0.12 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 5385 RELATED DB: BMRB DBREF 1N2W A 1 12 PDB 1N2W 1N2W 1 12 DBREF 1N2W B 13 24 PDB 1N2W 1N2W 13 24 SEQRES 1 A 12 DC DG DC DG DA DA DT DT 8OG DG DC DG SEQRES 1 B 12 DC DG DC DG DA DA DT DT 8OG DG DC DG MODRES 1N2W 8OG A 9 DG MODRES 1N2W 8OG B 21 DG HET 8OG A 9 34 HET 8OG B 21 34 HETNAM 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE HETSYN 8OG 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL 1 8OG 2(C10 H14 N5 O8 P) LINK O3' DT A 8 P 8OG A 9 1555 1555 1.57 LINK O3' 8OG A 9 P DG A 10 1555 1555 1.61 LINK O3' DT B 20 P 8OG B 21 1555 1555 1.64 LINK O3' 8OG B 21 P DG B 22 1555 1555 1.56 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000
Complete list - 5 202 Bytes